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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on FeNi3 by Materials Project

Ni3Fe is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Fe is bonded to twelve equivalent Ni atoms to form FeNi12 cuboctahedra that share corners with twelve equivalent FeNi12 cuboctahedra, edges with twenty-four equivalent NiFe4Ni8 cuboctahedra, faces with six equivalent FeNi12 cuboctahedra, and faces with twelve equivalent NiFe4Ni8 cuboctahedra. All Fe–Ni bond lengths are 2.50 Å. Ni is bonded to four equivalent Fe and eight equivalent Ni atoms to form NiFe4Ni8 cuboctahedra that share corners with twelve equivalent NiFe4Ni8 cuboctahedra, edges with eight equivalent FeNi12 cuboctahedra, edges with sixteen equivalent NiFe4Ni8 cuboctahedra, faces with four equivalent FeNi12 cuboctahedra, and faces with fourteen equivalent NiFe4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.50 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeNi3 by Materials Project

Ni3Fe is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Fe is bonded in a distorted body-centered cubic geometry to fourteen Ni atoms. There are eight shorter (2.44 Å) and six longer (2.82 Å) Fe–Ni bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a distorted body-centered cubic geometry to four equivalent Fe and four equivalent Ni atoms. All Ni–Ni bond lengths are 2.44 Å. In the second Ni site, Ni is bonded in a 8-coordinate geometry to six equivalent Fe and eight equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeNi3 by Materials Project

Ni3Fe is alpha La-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Fe is bonded to twelve Ni atoms to form FeNi12 cuboctahedra that share corners with four equivalent FeNi12 cuboctahedra, corners with eight equivalent NiFe4Ni8 cuboctahedra, edges with eight equivalent FeNi12 cuboctahedra, edges with sixteen equivalent NiFe4Ni8 cuboctahedra, faces with four equivalent FeNi12 cuboctahedra, and faces with fourteen NiFe4Ni8 cuboctahedra. All Fe–Ni bond lengths are 2.50 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to four equivalent Fe and eight equivalent Ni atoms to form NiFe4Ni8 cuboctahedra that share corners with four equivalent NiFe4Ni8 cuboctahedra, corners with eight equivalent FeNi12 cuboctahedra, edges with twenty-four NiFe4Ni8 cuboctahedra, faces with six equivalent FeNi12 cuboctahedra, and faces with twelve NiFe4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.50 Å. In the second Ni site, Ni is bonded to four equivalent Fe and eight Ni atoms to form NiFe4Ni8 cuboctahedra that share corners with twelve equivalent NiFe4Ni8 cuboctahedra, edges with eight equivalent FeNi12 cuboctahedra, edges with sixteen NiFe4Ni8 cuboctahedra, faces with four equivalent FeNi12 cuboctahedra, and faces with fourteen NiFe4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.50 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeNi3 by Materials Project

Ni3Fe is beta Cu3Ti structured and crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Fe is bonded to twelve Ni atoms to form FeNi12 cuboctahedra that share corners with two equivalent FeNi12 cuboctahedra, corners with sixteen NiFe4Ni8 cuboctahedra, edges with six equivalent FeNi12 cuboctahedra, edges with twelve equivalent NiFe4Ni8 cuboctahedra, faces with six equivalent FeNi12 cuboctahedra, and faces with fourteen NiFe4Ni8 cuboctahedra. There are eight shorter (2.50 Å) and four longer (2.51 Å) Fe–Ni bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to four equivalent Fe and eight equivalent Ni atoms to form NiFe4Ni8 cuboctahedra that share corners with eight equivalent FeNi12 cuboctahedra, corners with ten NiFe4Ni8 cuboctahedra, edges with eighteen NiFe4Ni8 cuboctahedra, faces with six equivalent FeNi12 cuboctahedra, and faces with fourteen NiFe4Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.48–2.53 Å. In the second Ni site, Ni is bonded to four equivalent Fe and eight Ni atoms to form NiFe4Ni8 cuboctahedra that share corners with four equivalent FeNi12 cuboctahedra, corners with fourteen NiFe4Ni8 cuboctahedra, edges with six equivalent FeNi12 cuboctahedra, edges with twelve NiFe4Ni8 cuboctahedra, faces with four equivalent FeNi12 cuboctahedra, and faces with sixteen NiFe4Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.48–2.52 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeNi3 by Materials Project

Ni3Fe is alpha La-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Fe is bonded to six equivalent Fe and six equivalent Ni atoms to form FeFe6Ni6 cuboctahedra that share corners with six equivalent FeFe6Ni6 cuboctahedra, corners with six equivalent NiNi12 cuboctahedra, edges with six equivalent FeFe6Ni6 cuboctahedra, edges with eighteen NiFe3Ni9 cuboctahedra, faces with six equivalent FeFe6Ni6 cuboctahedra, and faces with twelve equivalent NiFe3Ni9 cuboctahedra. All Fe–Fe bond lengths are 2.50 Å. All Fe–Ni bond lengths are 2.49 Å. There are five inequivalent Ni sites. In the first Ni site, Ni is bonded to three equivalent Fe and nine Ni atoms to form NiFe3Ni9 cuboctahedra that share corners with twelve equivalent NiFe3Ni9 cuboctahedra, edges with six equivalent FeFe6Ni6 cuboctahedra, edges with eighteen NiFe3Ni9 cuboctahedra, faces with six equivalent FeFe6Ni6 cuboctahedra, and faces with twelve NiFe3Ni9 cuboctahedra. There are six shorter (2.50 Å) and three longer (2.51 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded to twelve Ni atoms to form NiNi12 cuboctahedra that share corners with six equivalent FeFe6Ni6 cuboctahedra, corners with six equivalent NiNi12 cuboctahedra, edges with six equivalent FeFe6Ni6 cuboctahedra, edges with eighteen NiFe3Ni9 cuboctahedra, and faces with eighteen NiFe3Ni9 cuboctahedra. All Ni–Ni bond lengths are 2.50 Å. In the third Ni site, Ni is bonded to three equivalent Fe and nine Ni atoms to form NiFe3Ni9 cuboctahedra that share corners with seventeen NiFe3Ni9 cuboctahedra, edges with six equivalent FeFe6Ni6 cuboctahedra, edges with sixteen NiFe3Ni9 cuboctahedra, faces with six equivalent FeFe6Ni6 cuboctahedra, and faces with fifteen NiFe3Ni9 cuboctahedra. All Ni–Fe bond lengths are 2.49 Å. There are six shorter (2.50 Å) and three longer (2.51 Å) Ni–Ni bond lengths. In the fourth Ni site, Ni is bonded to sixteen Ni atoms to form NiNi16 cuboctahedra that share corners with six equivalent FeFe6Ni6 cuboctahedra, corners with sixteen NiFe3Ni9 cuboctahedra, edges with six equivalent FeFe6Ni6 cuboctahedra, edges with eighteen NiFe3Ni9 cuboctahedra, and faces with thirty-four NiFe3Ni9 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.50–5.00 Å. In the fifth Ni site, Ni is bonded to three equivalent Fe and nine Ni atoms to form NiFe3Ni9 cuboctahedra that share corners with seventeen NiFe3Ni9 cuboctahedra, edges with six equivalent FeFe6Ni6 cuboctahedra, edges with sixteen NiFe3Ni9 cuboctahedra, faces with six equivalent FeFe6Ni6 cuboctahedra, and faces with fifteen NiNi16 cuboctahedra. All Ni–Fe bond lengths are 2.49 Å. All Ni–Ni bond lengths are 2.50 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeNi3(PO4)4 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2023

Improved cell performance and sulphur tolerance using A-site substituted Sr2Fe1.4Ni0.1Mo0.5O6–δ anodes for solid-oxide fuel cells

Abstract Solid-oxide fuel cells (SOFCs) offer great promise for producing electricity using a wide variety of fuels such as natural gas, coal gas and gasified carbonaceous solids; however, conventional nickel-based anodes face great challenges due to contaminants in readily available fuels, especially sulphur-containing compounds. Thus, the development of new anode materials that can suppress sulphur poisoning is crucial to the realization of fuel-flexible and cost-effective SOFCs. In this work, La0.1Sr1.9Fe1.4Ni0.1Mo0.5O6–δ (LSFNM) and Pr0.1Sr1.9Fe1.4Ni0.1Mo0.5O6–δ (PSFNM) materials have been synthesized using a sol-gel method in air and investigated as anode materials for SOFCs. Metallic nanoparticle-decorated ceramic anodes were obtained by the reduction of LSFNM and PSFNM in H2 at 850°C, forming a Ruddlesden–Popper oxide with exsolved FeNi3 bimetallic nanoparticles. The electrochemical performance of the Sr2Fe1.4Ni0.1Mo0.5O6–δ ceramic anode was greatly enhanced by La doping of A-sites, resulting in a 44% decrease in the polarization resistance in reducing atmosphere. The maximum power densities of Sr- and Mg-doped LaGaO3 (LSGM) (300 μm) electrolyte-supported single cells with LSFNM as the anode reached 1.371 W cm −2 in H2 and 1.306 W cm–2 in 50 ppm H2S–H2 at 850°C. Meanwhile, PSFNM showed improved sulphur tolerance, which could be fully recovered after six cycles from H2 to 50 ppm H2S–H2 operation. This study indicates that LSFNM and PSFNM are promising high-performance anodes for SOFCs.

Li, Haixia↗